==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=5-JUL-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE/TRANSFERASE INHIBITOR 06-MAR-13 4JIK . COMPND 2 MOLECULE: SERINE/THREONINE-PROTEIN KINASE CHK1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR T.O.FISCHMANN . 250 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13041.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 169 67.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 2 0.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 42 16.8 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-1), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+0), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+1), SAME NUMBER PER 100 RESIDUES . 22 8.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 32 12.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 64 25.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 1.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+5), SAME NUMBER PER 100 RESIDUES . 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 *** HISTOGRAMS OF *** . 0 0 0 2 0 0 1 0 1 1 0 0 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 PARALLEL BRIDGES PER LADDER . 3 3 2 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 2 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 LADDERS PER SHEET . # RESIDUE AA STRUCTURE BP1 BP2 ACC N-H-->O O-->H-N N-H-->O O-->H-N TCO KAPPA ALPHA PHI PSI X-CA Y-CA Z-CA 1 5 A F 0 0 164 0, 0.0 2,-0.6 0, 0.0 5,-0.3 0.000 360.0 360.0 360.0 145.0 5.4 -7.6 -6.9 2 6 A V B > -A 5 0A 21 3,-2.9 3,-2.6 0, 0.0 2,-0.1 -0.956 360.0 -59.3-119.7 111.0 2.3 -6.3 -5.4 3 7 A E T 3 S- 0 0 114 -2,-0.6 0, 0.0 1,-0.3 0, 0.0 -0.333 128.1 -5.4 54.9-119.8 0.0 -4.3 -7.7 4 8 A D T 3 S+ 0 0 69 -2,-0.1 21,-0.4 -3,-0.1 2,-0.4 0.277 122.8 88.4 -87.5 13.2 2.2 -1.5 -9.0 5 9 A W B < -A 2 0A 37 -3,-2.6 -3,-2.9 18,-0.2 2,-0.4 -0.934 59.6-155.2-118.1 136.0 5.1 -2.4 -6.7 6 10 A D E -B 22 0B 55 16,-2.1 16,-2.6 -2,-0.4 2,-0.7 -0.874 18.6-131.6-107.1 135.2 8.0 -4.8 -7.2 7 11 A L E +B 21 0B 48 -2,-0.4 14,-0.3 14,-0.2 3,-0.1 -0.774 26.9 175.4 -92.0 115.6 9.8 -6.4 -4.2 8 12 A V E - 0 0 85 12,-3.4 2,-0.3 -2,-0.7 -1,-0.2 0.969 52.8 -3.5 -79.8 -84.2 13.6 -6.2 -4.3 9 13 A Q E - 0 0 108 11,-0.2 11,-2.1 0, 0.0 2,-1.1 -0.777 65.5-105.5-118.4 162.7 15.4 -7.5 -1.2 10 14 A T E -B 19 0B 71 -2,-0.3 9,-0.3 9,-0.2 3,-0.1 -0.732 33.4-175.6 -84.8 99.3 14.5 -9.0 2.2 11 15 A L E - 0 0 73 7,-1.6 2,-0.3 -2,-1.1 8,-0.2 0.691 59.4 -58.8 -71.5 -19.3 15.4 -6.0 4.4 12 16 A G E -B 18 0B 26 6,-1.4 6,-1.5 -3,-0.1 2,-0.2 -0.940 53.6-120.2 171.5-151.0 14.7 -8.0 7.6 13 17 A E 0 0 138 4,-0.3 4,-0.2 -2,-0.3 20,-0.0 -0.761 360.0 360.0 175.7 137.1 11.9 -9.9 9.3 14 18 A G 0 0 76 -2,-0.2 4,-0.1 0, 0.0 -2,-0.0 0.078 360.0 360.0 -94.4 360.0 9.8 -10.0 12.4 15 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 16 21 A G 0 0 61 0, 0.0 2,-0.3 0, 0.0 17,-0.0 0.000 360.0 360.0 360.0-103.9 7.4 -12.6 8.9 17 22 A E - 0 0 65 17,-1.2 17,-3.5 -4,-0.2 2,-0.6 -0.968 360.0-146.8-155.8 136.7 9.5 -10.6 6.4 18 23 A V E -BC 12 33B 38 -6,-1.5 -7,-1.6 -2,-0.3 -6,-1.4 -0.922 26.8-173.6-106.2 120.2 10.2 -7.0 5.6 19 24 A Q E -BC 10 32B 27 13,-4.9 13,-4.4 -2,-0.6 2,-0.6 -0.816 26.0-120.9-115.8 156.6 10.9 -6.3 2.0 20 25 A L E - C 0 31B 20 -11,-2.1 -12,-3.4 -2,-0.3 2,-0.4 -0.847 32.7-165.2 -96.5 118.7 11.9 -3.3 -0.0 21 26 A A E -BC 7 30B 0 9,-2.8 9,-2.2 -2,-0.6 2,-0.4 -0.834 7.3-164.9-108.7 145.0 9.4 -2.4 -2.7 22 27 A V E -BC 6 29B 34 -16,-2.6 2,-2.5 -2,-0.4 -16,-2.1 -0.982 24.9-134.1-132.2 124.0 9.8 -0.0 -5.7 23 28 A N > - 0 0 10 5,-2.7 4,-4.5 -2,-0.4 5,-0.4 -0.510 24.6-157.1 -73.2 79.2 7.1 1.5 -7.8 24 29 A R T 4 S+ 0 0 132 -2,-2.5 -1,-0.2 1,-0.2 -19,-0.1 0.574 87.8 44.0 -35.5 -16.0 9.0 0.6 -11.0 25 30 A V T 4 S+ 0 0 109 -21,-0.4 -1,-0.2 3,-0.1 -2,-0.1 0.884 127.3 22.8 -96.0 -65.0 7.0 3.3 -12.7 26 31 A T T 4 S- 0 0 76 2,-0.1 -2,-0.2 1,-0.1 3,-0.1 0.574 96.7-136.5 -80.1 -9.7 7.0 6.3 -10.3 27 32 A E < + 0 0 143 -4,-4.5 -3,-0.2 1,-0.2 2,-0.1 0.530 45.8 158.6 66.4 7.2 10.1 4.9 -8.7 28 33 A E - 0 0 115 -5,-0.4 -5,-2.7 -6,-0.1 2,-0.5 -0.390 31.7-143.8 -62.4 135.3 8.8 5.6 -5.2 29 34 A A E +C 22 0B 49 -7,-0.2 39,-0.5 -3,-0.1 2,-0.3 -0.908 28.5 159.2-109.2 129.1 10.5 3.5 -2.6 30 35 A V E -C 21 0B 6 -9,-2.2 -9,-2.8 -2,-0.5 2,-0.3 -0.961 39.3-106.8-142.8 159.3 8.7 2.0 0.4 31 36 A A E -CD 20 66B 12 35,-3.1 35,-3.3 -2,-0.3 2,-0.5 -0.693 27.9-156.2 -89.2 139.0 9.1 -0.8 2.9 32 37 A V E -CD 19 65B 0 -13,-4.4 -13,-4.9 -2,-0.3 2,-0.5 -0.963 3.4-163.6-120.6 119.8 6.8 -3.8 2.6 33 38 A K E CD 18 64B 45 31,-2.8 31,-2.6 -2,-0.5 -15,-0.2 -0.888 360.0 360.0-104.2 126.2 6.1 -6.0 5.6 34 39 A I 0 0 58 -17,-3.5 -17,-1.2 -2,-0.5 29,-0.2 -0.849 360.0 360.0-101.9 360.0 4.6 -9.5 4.9 35 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 36 52 A I > 0 0 152 0, 0.0 4,-1.7 0, 0.0 5,-0.2 0.000 360.0 360.0 360.0 -47.5 -2.2 -7.9 12.9 37 53 A K H > + 0 0 172 1,-0.2 4,-2.0 2,-0.2 3,-0.4 0.964 360.0 41.9 -58.4 -53.3 -5.7 -6.3 12.8 38 54 A K H > S+ 0 0 97 1,-0.2 4,-3.8 2,-0.2 5,-0.3 0.867 107.9 61.4 -62.4 -38.7 -4.9 -3.9 15.6 39 55 A E H > S+ 0 0 18 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.866 108.6 43.4 -56.5 -38.1 -1.4 -3.2 14.3 40 56 A I H X S+ 0 0 9 -4,-1.7 4,-2.1 -3,-0.4 -1,-0.2 0.910 114.4 49.4 -73.6 -43.5 -3.0 -1.8 11.1 41 57 A C H X S+ 0 0 66 -4,-2.0 4,-0.5 2,-0.2 -2,-0.2 0.938 115.6 43.4 -60.9 -47.0 -5.6 0.1 13.0 42 58 A I H >X S+ 0 0 5 -4,-3.8 3,-1.8 1,-0.2 4,-0.7 0.945 111.3 54.7 -63.9 -46.4 -3.0 1.6 15.3 43 59 A N H >< S+ 0 0 5 -4,-2.3 3,-0.9 -5,-0.3 11,-0.4 0.840 99.3 62.5 -55.9 -36.0 -0.7 2.3 12.4 44 60 A K H 3< S+ 0 0 133 -4,-2.1 -1,-0.3 1,-0.2 -2,-0.2 0.717 100.2 53.9 -65.4 -19.2 -3.4 4.3 10.6 45 61 A M H << S+ 0 0 84 -3,-1.8 2,-0.4 -4,-0.5 -1,-0.2 0.687 85.7 107.9 -84.9 -21.6 -3.4 6.8 13.5 46 62 A L << + 0 0 10 -3,-0.9 8,-0.5 -4,-0.7 2,-0.2 -0.470 29.3 151.2 -70.8 118.1 0.3 7.4 13.2 47 63 A N + 0 0 116 -2,-0.4 2,-0.3 6,-0.1 5,-0.1 -0.668 27.8 115.4-145.2 82.9 1.4 10.8 11.8 48 64 A H > - 0 0 40 3,-0.4 3,-1.8 -2,-0.2 51,-0.0 -0.995 65.4-124.2-152.0 146.3 4.8 12.0 13.2 49 65 A E T 3 S+ 0 0 133 -2,-0.3 4,-0.1 1,-0.3 50,-0.1 0.678 114.2 47.9 -62.9 -18.3 8.3 12.7 11.8 50 66 A N T 3 S+ 0 0 7 77,-0.1 78,-3.1 48,-0.1 2,-0.4 0.106 101.1 75.2-110.5 20.8 9.8 10.2 14.3 51 67 A V B < S-f 128 0C 1 -3,-1.8 -3,-0.4 76,-0.3 78,-0.2 -0.999 92.7-103.7-132.1 133.0 7.3 7.3 13.7 52 68 A V - 0 0 5 76,-2.9 2,-0.1 -2,-0.4 -6,-0.1 -0.376 44.6-121.4 -57.4 123.7 7.4 5.1 10.7 53 69 A K - 0 0 63 -2,-0.1 14,-2.8 -4,-0.1 2,-0.6 -0.421 14.4-138.4 -72.1 143.4 4.6 6.2 8.4 54 70 A F E +E 66 0B 29 -8,-0.5 12,-0.2 -11,-0.4 3,-0.1 -0.903 21.7 176.4-103.9 120.5 1.9 3.8 7.4 55 71 A Y E - 0 0 127 10,-3.1 2,-0.3 -2,-0.6 11,-0.2 0.795 53.9 -77.3 -92.4 -33.8 0.9 4.0 3.7 56 72 A G E -E 65 0B 19 9,-1.2 9,-3.6 2,-0.0 -1,-0.4 -0.909 38.4-109.5 156.4 179.2 -1.7 1.2 3.5 57 73 A H E -E 64 0B 53 -2,-0.3 2,-0.3 7,-0.2 7,-0.2 -0.925 12.7-159.4-138.8 163.2 -2.2 -2.5 3.4 58 74 A R E E 63 0B 129 5,-1.6 5,-3.6 -2,-0.3 -2,-0.0 -0.995 360.0 360.0-145.2 137.8 -3.3 -5.2 0.9 59 75 A R 0 0 239 -2,-0.3 3,-0.2 3,-0.2 -2,-0.0 -0.896 360.0 360.0-107.0 360.0 -4.6 -8.7 1.6 60 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 61 79 A I 0 0 137 0, 0.0 2,-0.4 0, 0.0 -3,-0.0 0.000 360.0 360.0 360.0 100.0 -1.2 -12.7 3.8 62 80 A Q - 0 0 53 -3,-0.2 2,-0.6 -5,-0.1 -3,-0.2 -0.715 360.0-149.5 -89.6 134.3 -1.6 -9.1 4.6 63 81 A Y E - E 0 58B 57 -5,-3.6 -5,-1.6 -2,-0.4 2,-0.6 -0.916 7.9-161.4-107.6 116.2 0.9 -6.6 3.1 64 82 A L E -DE 33 57B 5 -31,-2.6 -31,-2.8 -2,-0.6 2,-0.6 -0.860 6.3-151.8 -99.7 123.0 1.7 -3.5 5.1 65 83 A F E +DE 32 56B 16 -9,-3.6 -10,-3.1 -2,-0.6 -9,-1.2 -0.850 24.6 175.3 -98.1 119.4 3.3 -0.6 3.2 66 84 A L E -DE 31 54B 19 -35,-3.3 -35,-3.1 -2,-0.6 -12,-0.2 -0.880 39.8 -82.5-127.8 157.6 5.5 1.5 5.4 67 85 A E - 0 0 24 -14,-2.8 2,-0.4 -2,-0.3 -37,-0.1 -0.284 53.2-119.9 -54.4 129.8 7.8 4.5 5.2 68 86 A Y - 0 0 67 -39,-0.5 2,-0.7 -47,-0.1 -1,-0.1 -0.655 23.4-165.9 -81.6 127.1 11.2 3.2 4.0 69 87 A C > - 0 0 13 -2,-0.4 3,-1.3 52,-0.1 51,-0.3 -0.885 6.0-177.6-114.3 95.1 14.1 3.8 6.4 70 88 A S T 3 S+ 0 0 59 -2,-0.7 51,-0.2 1,-0.2 -1,-0.1 0.645 74.4 73.0 -67.7 -16.9 17.3 3.1 4.4 71 89 A G T 3 S- 0 0 19 49,-2.4 -1,-0.2 1,-0.2 50,-0.2 0.632 92.5-149.1 -73.8 -15.3 19.5 3.8 7.5 72 90 A G E < -G 120 0C 30 -3,-1.3 48,-2.3 48,-0.7 2,-0.2 -0.363 40.7 -15.2 81.6-160.3 18.5 0.5 9.0 73 91 A E E > -G 119 0C 67 46,-0.2 3,-1.2 1,-0.1 4,-0.3 -0.554 47.5-134.1 -83.5 144.0 18.1 -0.3 12.7 74 92 A L G > S+ 0 0 0 44,-3.3 3,-2.1 41,-0.8 4,-0.3 0.833 104.1 75.1 -61.1 -28.3 19.6 1.8 15.5 75 93 A F G > S+ 0 0 90 40,-1.6 3,-1.2 43,-0.4 -1,-0.3 0.863 91.6 51.8 -51.0 -41.9 20.8 -1.6 16.8 76 94 A D G < S+ 0 0 118 -3,-1.2 -1,-0.3 1,-0.3 -2,-0.2 0.511 99.9 62.3 -79.0 -3.5 23.5 -1.8 14.2 77 95 A R G < S+ 0 0 84 -3,-2.1 2,-0.7 -4,-0.3 -1,-0.3 0.371 86.0 92.4 -96.8 -0.1 24.8 1.7 15.1 78 96 A I S < S- 0 0 23 -3,-1.2 6,-0.2 -4,-0.3 105,-0.1 -0.860 71.7-146.6 -99.1 113.4 25.6 0.3 18.5 79 97 A E B >> -I 83 0D 115 4,-2.6 4,-3.0 -2,-0.7 3,-2.5 -0.679 31.4-107.2 -80.0 120.6 29.2 -1.0 18.7 80 98 A P T 34 S+ 0 0 106 0, 0.0 107,-0.2 0, 0.0 106,-0.1 -0.168 99.6 1.1 -51.1 132.4 29.2 -3.9 21.1 81 99 A D T 34 S+ 0 0 98 105,-3.1 105,-0.2 1,-0.2 106,-0.1 0.350 134.2 58.7 70.3 -5.2 30.9 -3.0 24.5 82 100 A I T <4 S- 0 0 95 -3,-2.5 2,-0.5 104,-0.2 104,-0.3 0.745 76.3-163.0-116.7 -50.9 31.5 0.5 23.2 83 101 A G B < -I 79 0D 2 -4,-3.0 -4,-2.6 102,-0.3 101,-0.3 -0.864 38.7 -72.1 101.0-124.7 28.1 2.2 22.3 84 102 A M - 0 0 21 99,-1.1 -6,-0.1 -2,-0.5 5,-0.0 -0.947 61.8 -57.1-160.4 170.6 28.5 5.3 20.2 85 103 A P >> - 0 0 56 0, 0.0 4,-2.2 0, 0.0 3,-0.9 -0.314 49.8-124.5 -57.8 135.1 29.6 8.9 20.5 86 104 A E H 3> S+ 0 0 46 1,-0.3 4,-2.7 2,-0.2 5,-0.2 0.823 109.1 57.2 -51.3 -38.6 27.7 10.7 23.2 87 105 A P H 3> S+ 0 0 26 0, 0.0 4,-1.8 0, 0.0 -1,-0.3 0.862 108.8 46.3 -64.1 -35.2 26.5 13.4 20.8 88 106 A D H <> S+ 0 0 49 -3,-0.9 4,-2.6 2,-0.2 5,-0.2 0.914 112.6 50.3 -71.8 -43.0 25.0 10.8 18.5 89 107 A A H X S+ 0 0 0 -4,-2.2 4,-2.3 1,-0.2 -1,-0.2 0.910 110.2 49.8 -60.5 -44.1 23.3 9.1 21.4 90 108 A Q H X S+ 0 0 16 -4,-2.7 4,-2.2 2,-0.2 -1,-0.2 0.911 111.1 48.9 -62.5 -42.8 21.9 12.4 22.7 91 109 A R H X S+ 0 0 90 -4,-1.8 4,-2.1 2,-0.2 -2,-0.2 0.931 112.1 47.6 -64.1 -44.2 20.5 13.3 19.3 92 110 A F H X S+ 0 0 7 -4,-2.6 4,-2.5 1,-0.2 -1,-0.2 0.892 112.1 51.2 -63.6 -38.0 18.9 9.8 18.8 93 111 A F H X S+ 0 0 0 -4,-2.3 4,-2.6 2,-0.2 -1,-0.2 0.873 106.5 53.7 -66.3 -39.0 17.4 10.1 22.4 94 112 A H H X S+ 0 0 57 -4,-2.2 4,-2.0 1,-0.2 -2,-0.2 0.933 112.9 44.5 -59.3 -46.1 16.0 13.6 21.6 95 113 A Q H X S+ 0 0 24 -4,-2.1 4,-2.1 2,-0.2 -2,-0.2 0.877 110.7 53.2 -68.4 -37.2 14.2 12.1 18.6 96 114 A L H X S+ 0 0 1 -4,-2.5 4,-2.6 1,-0.2 5,-0.2 0.932 109.4 49.5 -63.2 -44.9 13.1 9.0 20.5 97 115 A M H X S+ 0 0 0 -4,-2.6 4,-3.1 1,-0.2 5,-0.2 0.901 108.5 53.0 -60.2 -43.9 11.5 11.2 23.2 98 116 A A H X S+ 0 0 32 -4,-2.0 4,-1.8 1,-0.2 -1,-0.2 0.912 111.8 46.2 -57.8 -44.0 9.8 13.3 20.5 99 117 A G H X S+ 0 0 0 -4,-2.1 4,-2.2 2,-0.2 -2,-0.2 0.901 114.6 46.4 -66.7 -42.1 8.3 10.1 19.0 100 118 A V H X S+ 0 0 0 -4,-2.6 4,-2.9 2,-0.2 5,-0.3 0.895 108.9 54.5 -68.8 -41.3 7.2 8.7 22.4 101 119 A V H X S+ 0 0 53 -4,-3.1 4,-2.1 -5,-0.2 -1,-0.2 0.930 110.2 49.4 -55.9 -45.2 5.7 12.0 23.5 102 120 A Y H X S+ 0 0 47 -4,-1.8 4,-1.2 -5,-0.2 -2,-0.2 0.950 111.6 46.2 -58.8 -54.4 3.6 11.9 20.3 103 121 A L H ><>S+ 0 0 1 -4,-2.2 5,-2.8 1,-0.2 3,-0.7 0.919 113.9 47.9 -55.9 -49.4 2.4 8.4 20.8 104 122 A H H ><5S+ 0 0 6 -4,-2.9 3,-1.3 1,-0.2 -1,-0.2 0.854 106.6 59.0 -62.8 -32.6 1.5 8.9 24.4 105 123 A G H 3<5S+ 0 0 57 -4,-2.1 -1,-0.2 -5,-0.3 -2,-0.2 0.778 106.8 46.4 -66.3 -29.3 -0.3 12.1 23.4 106 124 A I T <<5S- 0 0 57 -4,-1.2 -1,-0.3 -3,-0.7 -2,-0.2 0.297 124.0-105.5 -96.6 10.8 -2.6 10.1 21.2 107 125 A G T < 5S+ 0 0 0 -3,-1.3 30,-2.9 1,-0.2 31,-1.3 0.680 77.8 134.0 76.7 21.2 -3.1 7.5 23.9 108 126 A I E < -J 136 0E 0 -5,-2.8 2,-0.5 28,-0.2 -1,-0.2 -0.879 38.7-163.1-107.7 132.7 -0.9 4.9 22.3 109 127 A T E -J 135 0E 0 26,-2.8 26,-2.1 -2,-0.4 60,-0.1 -0.947 7.8-157.8-113.3 129.3 1.8 2.8 24.1 110 128 A H - 0 0 1 -2,-0.5 23,-0.2 24,-0.2 -1,-0.1 0.933 12.7-170.3 -69.2 -49.5 4.4 1.1 22.0 111 129 A R S S+ 0 0 42 57,-0.1 41,-0.2 23,-0.1 -1,-0.1 0.368 70.3 64.5 74.4 -4.0 5.4 -1.6 24.6 112 130 A D + 0 0 21 39,-0.2 2,-0.4 18,-0.1 5,-0.1 -0.114 60.1 160.0-143.3 43.7 8.4 -2.8 22.6 113 131 A I + 0 0 2 42,-0.1 39,-0.1 3,-0.1 66,-0.1 -0.554 21.3 129.5 -71.9 122.3 10.9 0.0 22.5 114 132 A K S > S- 0 0 36 -2,-0.4 3,-1.9 64,-0.1 -40,-0.1 -0.949 71.8 -94.1-165.6 161.7 14.3 -1.4 21.7 115 133 A P G > S+ 0 0 1 0, 0.0 -40,-1.6 0, 0.0 3,-1.0 0.759 121.5 60.5 -58.9 -25.4 17.1 -0.6 19.2 116 134 A E G 3 S+ 0 0 56 1,-0.2 -3,-0.1 -42,-0.2 -40,-0.0 0.710 107.4 47.0 -72.0 -21.8 15.8 -3.3 16.8 117 135 A N G < S+ 0 0 10 -3,-1.9 12,-2.8 -5,-0.1 2,-0.5 0.119 96.0 82.3-106.8 18.6 12.5 -1.3 16.6 118 136 A L E < - H 0 128C 0 -3,-1.0 -44,-3.3 10,-0.2 -43,-0.4 -0.978 64.6-171.1-125.1 110.3 14.1 2.1 16.1 119 137 A L E -GH 73 127C 33 8,-2.5 8,-2.6 -2,-0.5 2,-0.4 -0.581 13.8-136.7-102.8 166.3 15.0 2.7 12.5 120 138 A L E -GH 72 126C 0 -48,-2.3 -49,-2.4 -51,-0.3 -48,-0.7 -0.977 10.9-144.2-125.8 135.0 17.0 5.5 10.7 121 139 A D > - 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0 0 12 -3,-1.9 4,-2.3 1,-0.2 3,-0.2 -0.895 60.2-159.9-105.3 115.5 18.9 -10.8 38.8 198 216 A Q H > S+ 0 0 117 -2,-0.6 4,-2.5 1,-0.2 5,-0.2 0.896 93.1 54.1 -57.0 -44.1 22.3 -10.0 40.2 199 217 A E H > S+ 0 0 97 1,-0.2 4,-1.3 2,-0.2 -1,-0.2 0.863 109.9 46.6 -60.5 -38.7 22.8 -7.2 37.7 200 218 A Y H > S+ 0 0 0 -8,-0.3 4,-2.4 -3,-0.2 -1,-0.2 0.905 111.4 51.0 -71.3 -40.7 19.5 -5.5 38.7 201 219 A S H X S+ 0 0 23 -4,-2.3 4,-2.0 1,-0.2 -2,-0.2 0.910 107.4 54.1 -61.9 -41.7 20.2 -5.8 42.4 202 220 A D H <>S+ 0 0 25 -4,-2.5 5,-2.8 1,-0.2 -1,-0.2 0.876 108.9 49.4 -59.6 -39.0 23.7 -4.2 41.9 203 221 A W H ><5S+ 0 0 11 -4,-1.3 3,-2.2 3,-0.2 -2,-0.2 0.933 109.4 49.4 -67.1 -47.2 22.0 -1.3 40.2 204 222 A K H 3<5S+ 0 0 74 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.840 109.4 54.1 -61.2 -29.8 19.5 -0.8 42.9 205 223 A E T 3<5S- 0 0 116 -4,-2.0 -1,-0.3 -5,-0.2 -2,-0.2 0.345 116.8-121.4 -85.6 8.1 22.5 -0.9 45.3 206 224 A K T < 5 + 0 0 145 -3,-2.2 2,-2.2 1,-0.2 -3,-0.2 0.769 53.5 160.0 58.3 33.7 24.0 1.8 43.2 207 225 A K > < + 0 0 55 -5,-2.8 3,-1.2 1,-0.2 -1,-0.2 -0.491 5.9 156.3 -83.4 70.6 27.2 -0.1 42.3 208 226 A T T 3 + 0 0 43 -2,-2.2 -1,-0.2 1,-0.3 -5,-0.1 0.408 55.2 82.0 -79.3 3.6 27.9 2.1 39.4 209 227 A Y T 3 S+ 0 0 152 -3,-0.1 -1,-0.3 4,-0.1 2,-0.2 0.506 84.9 78.6 -82.9 -4.0 31.6 1.2 39.5 210 228 A L S <> S- 0 0 56 -3,-1.2 4,-1.5 1,-0.1 3,-0.3 -0.597 91.6 -53.6 -98.9 163.5 30.5 -1.9 37.5 211 229 A N T 4 S+ 0 0 69 1,-0.3 -1,-0.1 2,-0.2 -2,-0.1 -0.482 114.0 19.3 -74.2 149.2 29.7 -2.2 33.8 212 230 A P T >4 S+ 0 0 3 0, 0.0 3,-1.9 0, 0.0 4,-0.4 -0.992 121.9 55.2 -92.7 -5.7 28.0 -0.8 32.1 213 231 A W G >4 S+ 0 0 7 -3,-0.3 3,-1.4 1,-0.3 -2,-0.2 0.783 99.7 62.8 -52.0 -34.4 27.6 2.2 34.3 214 232 A K G 3< S+ 0 0 131 -4,-1.5 -1,-0.3 1,-0.3 -3,-0.1 0.722 98.6 56.1 -67.8 -19.3 31.3 2.9 34.5 215 233 A K G < S+ 0 0 67 -3,-1.9 2,-0.4 -5,-0.2 -1,-0.3 0.526 94.7 87.4 -86.3 -8.2 31.5 3.5 30.8 216 234 A I S < S- 0 0 13 -3,-1.4 -31,-0.1 -4,-0.4 -35,-0.0 -0.812 82.4-117.0-101.2 131.5 28.9 6.2 31.0 217 235 A D > - 0 0 73 -2,-0.4 4,-2.3 1,-0.1 5,-0.2 -0.210 29.2-111.7 -61.2 153.3 29.6 9.9 31.8 218 236 A S H > S+ 0 0 91 1,-0.2 4,-1.9 2,-0.2 5,-0.1 0.811 111.9 57.6 -57.5 -34.5 28.2 11.3 35.0 219 237 A A H > S+ 0 0 18 2,-0.2 4,-1.1 1,-0.2 27,-0.4 0.983 113.8 33.7 -63.2 -61.0 25.8 13.6 33.2 220 238 A P H > S+ 0 0 0 0, 0.0 4,-2.6 0, 0.0 3,-0.3 0.862 115.9 60.3 -63.4 -32.4 23.9 11.0 31.2 221 239 A L H X S+ 0 0 21 -4,-2.3 4,-2.0 1,-0.2 -2,-0.2 0.888 99.5 55.0 -63.2 -36.1 24.3 8.6 34.1 222 240 A A H X S+ 0 0 48 -4,-1.9 4,-0.7 -3,-0.3 -1,-0.2 0.836 108.3 49.2 -66.5 -30.7 22.4 11.1 36.3 223 241 A L H >X S+ 0 0 0 -4,-1.1 4,-1.9 -3,-0.3 3,-1.1 0.931 107.9 53.2 -72.0 -44.5 19.5 10.9 33.9 224 242 A L H 3X S+ 0 0 0 -4,-2.6 4,-2.8 1,-0.3 -2,-0.2 0.871 102.8 59.0 -57.9 -34.5 19.7 7.1 33.9 225 243 A H H 3< S+ 0 0 60 -4,-2.0 -1,-0.3 1,-0.2 -2,-0.2 0.805 109.1 44.5 -64.9 -28.1 19.4 7.3 37.7 226 244 A K H << S+ 0 0 82 -3,-1.1 10,-2.0 -4,-0.7 3,-0.3 0.781 118.2 42.5 -86.2 -28.8 16.1 9.1 37.3 227 245 A I H < S+ 0 0 0 -4,-1.9 2,-1.9 1,-0.2 -2,-0.2 0.909 105.7 58.7 -82.3 -51.2 14.7 6.8 34.6 228 246 A L S < S+ 0 0 5 -4,-2.8 2,-0.5 -5,-0.2 -1,-0.2 -0.310 74.5 142.4 -81.1 56.1 15.7 3.4 35.8 229 247 A V - 0 0 40 -2,-1.9 6,-0.2 -3,-0.3 5,-0.1 -0.849 49.8-141.2 -98.6 127.5 13.8 3.9 39.1 230 248 A E S S+ 0 0 83 -2,-0.5 -71,-0.3 1,-0.1 -1,-0.1 0.889 86.8 69.5 -56.0 -47.2 12.0 0.7 40.4 231 249 A N S >> S- 0 0 72 1,-0.2 3,-2.0 -73,-0.1 4,-1.5 -0.677 72.6-154.9 -79.7 108.4 8.8 2.5 41.6 232 250 A P T 34 S+ 0 0 14 0, 0.0 -1,-0.2 0, 0.0 -2,-0.1 0.744 93.1 57.8 -54.4 -28.5 7.0 3.6 38.5 233 251 A S T 34 S+ 0 0 103 1,-0.2 -2,-0.1 -3,-0.0 -3,-0.0 0.682 111.6 41.6 -77.9 -16.5 5.2 6.4 40.5 234 252 A A T <4 S+ 0 0 64 -3,-2.0 -1,-0.2 -5,-0.1 3,-0.1 0.605 92.3 111.0-100.8 -16.7 8.6 7.8 41.5 235 253 A R S < S- 0 0 10 -4,-1.5 -8,-0.2 -6,-0.2 -9,-0.1 -0.255 80.2 -97.6 -59.3 144.2 10.1 7.3 38.0 236 254 A I - 0 0 20 -10,-2.0 2,-0.2 -13,-0.1 -1,-0.1 -0.312 36.3-135.5 -65.0 143.5 10.8 10.5 36.0 237 255 A T > - 0 0 73 -3,-0.1 4,-2.1 1,-0.1 3,-0.3 -0.551 24.1-106.3 -96.4 165.1 8.2 11.6 33.5 238 256 A I H > S+ 0 0 13 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.890 119.1 56.6 -59.3 -40.5 8.9 12.8 29.9 239 257 A P H 4 S+ 0 0 85 0, 0.0 -1,-0.2 0, 0.0 4,-0.1 0.897 112.4 44.0 -57.8 -37.1 8.2 16.5 30.8 240 258 A D H >4 S+ 0 0 77 -3,-0.3 3,-1.2 2,-0.2 4,-0.3 0.830 107.8 57.5 -77.1 -31.6 10.9 16.2 33.5 241 259 A I H >< S+ 0 0 0 -4,-2.1 3,-2.1 1,-0.3 6,-0.2 0.932 101.1 58.0 -62.4 -42.9 13.3 14.3 31.2 242 260 A K T 3< S+ 0 0 91 -4,-2.5 -1,-0.3 1,-0.3 -2,-0.2 0.596 105.8 50.6 -62.8 -10.8 13.1 17.3 28.8 243 261 A K T < S+ 0 0 147 -3,-1.2 -1,-0.3 -5,-0.2 -2,-0.2 0.391 84.7 123.7-105.5 -1.6 14.3 19.5 31.7 244 262 A D <> - 0 0 5 -3,-2.1 4,-1.5 -4,-0.3 5,-0.1 -0.301 67.5-125.6 -64.2 144.4 17.3 17.2 32.5 245 263 A R T 4 S+ 0 0 217 1,-0.2 3,-0.3 2,-0.2 4,-0.2 0.913 109.4 40.8 -57.3 -50.4 20.8 18.7 32.5 246 264 A W T >4 S+ 0 0 1 -27,-0.4 3,-1.5 1,-0.2 -1,-0.2 0.892 109.4 60.4 -67.7 -37.9 22.3 16.2 30.1 247 265 A Y T 34 S+ 0 0 24 1,-0.3 -1,-0.2 -6,-0.2 -2,-0.2 0.852 113.3 38.3 -56.1 -33.9 19.2 16.2 27.9 248 266 A N T 3< S+ 0 0 100 -4,-1.5 -1,-0.3 -3,-0.3 -2,-0.2 0.306 89.4 119.0-101.7 9.2 19.9 20.0 27.5 249 267 A K < - 0 0 88 -3,-1.5 2,-0.3 -4,-0.2 -3,-0.0 -0.624 67.4-123.3 -80.7 126.1 23.7 19.8 27.2 250 268 A P - 0 0 121 0, 0.0 2,-0.4 0, 0.0 -2,-0.1 -0.514 34.7-167.0 -69.3 127.5 25.1 21.1 24.0 251 269 A L - 0 0 48 -2,-0.3 2,-0.4 -164,-0.1 -2,-0.0 -0.972 13.1-175.0-126.1 132.9 27.2 18.3 22.5 252 270 A K 0 0 197 -2,-0.4 -166,-0.1 1,-0.1 0, 0.0 -0.942 360.0 360.0-123.0 145.8 29.8 18.4 19.7 253 271 A K 0 0 170 -2,-0.4 -1,-0.1 -166,-0.1 0, 0.0 -0.035 360.0 360.0 -90.1 360.0 31.6 15.4 18.1